(2-chloro-5-nitrophenyl)methyl 9H-xanthene-9-carboxylate

• ChemBase ID: 79630
• Molecular Formular: C21H14ClNO5
• Molecular Mass: 395.79256
• Monoisotopic Mass: 395.05605023
• SMILES: [N+](=O)(c1ccc(c(c1)COC(=O)C1c2ccccc2Oc2c1cccc2)Cl)[O-]
• Canonical SMILES: Clc1ccc(cc1COC(=O)C1c2ccccc2Oc2c1cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C21H14ClNO5/c22-17-10-9-14(23(25)26)11-13(17)12-27-21(24)20-15-5-1-3-7-18(15)28-19-8-4-2-6-16(19)20/h1-11,20H,12H2
• InChIKey: ZJSHUGGBBPICEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-nitrophenyl)methyl 9H-xanthene-9-carboxylate
• IUPAC Traditional name: (2-chloro-5-nitrophenyl)methyl 9H-xanthene-9-carboxylate
• Synonyms: 2-chloro-5-nitrobenzyl 9H-xanthene-9-carboxylate

Database IDs

• MDL Number: MFCD00102176
• PubChem SID: 162044393
• PubChem CID: 2775265

CALCULATED PROPERTIES

• Acid pKa: 18.097881
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.229222
• LogD (pH = 7.4): 5.229222
• Log P: 5.229222
• Molar Refractivity: 103.7291 cm^3
• Polarizability: 39.56526 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false